An Efficient a Posteriori Treatment for Dispersion Interaction in Density-Functional-Based Tight Binding von Zhechkov, Lyuben, Heine, Thomas, Patchkovskii, Serguei, Seifert, Gotthard, Duarte, Helio A

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Mechanism of anion retention from EXAFS and density functional calculations: arsenic (V) adsorbed on gibbsite von Ladeira, A.C.Q., Ciminelli, V.S.T., Duarte, H.A., Alves, M.C.M., Ramos, A.Y.

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pKa calculation of poliprotic acid: histamine von De Abreu, Heitor A., De Almeida, Wagner B., Duarte, Hélio A.

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Propagation of flicker in electric power networks due to wind energy conversions systems von Vilar Moreno, C., Amaris Duarte, H., Usaola Garcia, J.

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Energy Gaps of α,α‘-Substituted Oligothiophenes from Semiempirical, Ab Initio, and Density Functional Methods von De Oliveira, Marcos A, Duarte, Hélio A, Pernaut, Jean-Michel, De Almeida, Wagner B

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Structural and Electronic Properties of Bulk Gibbsite and Gibbsite Surfaces von Frenzel, Johannes, Oliveira, Augusto F., Duarte, Helio A., Heine, Thomas, Seifert, Gotthard

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Importance of Tautomers in the Chemical Behavior of Tetracyclines von Duarte, Hélio A., Carvalho, Sandra, Paniago, Eucler B., Simas, Alfredo M.

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Ab initio correlated comparative study of the torsional potentials for 2,2 ′-bipyrrole and 2,2 ′-bifuran five membered heterocyclic dimers von Duarte, Hélio A, Duani, Helena, De Almeida, Wagner B

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Improved quantum mechanical study of the potential energy surface for the bithiophene molecule von Duarte, Hélio A., Dos Santos, Hélio F., Rocha, Willian R., De Almeida, Wagner B.

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Density functional study of the first-row transition-metal complexes M–CH2, M–CHF, and M–CF2 von Dalmázio, Ilza, Anderson Duarte, Hélio

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DFT study of the V(IV)/V(V) oxidation mechanism in the presence of N-hydroxyacetamide von Oliveira de Noronha, Antonio Luiz, Duarte, Hélio Anderson

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Experimental investigations on the adsorptive behavior of H2O vapor on HTC char particles von Eisenbach, T, Duarte, HA, Wedler, C, Pflieger, C, Muhler, M, Span, R

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Density functional study of the NO dimer using GGA and LAP functionals von Duarte, H. A., Proynov, E., Salahub, D. R.

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In utero Androgen Excess: A Developmental Commonality Preceding Polycystic Ovary Syndrome?

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Interaction of MSn (MRu, Rh, Pd) dimers with CH2 and CF2: A density functional study von Xavier, Eder Severino, Duarte, Hélio Anderson

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Density functional study of mononitrosyls of first-row transition-metal atoms von Blanchet, Catherine, Duarte, Hélio A., Salahub, Dennis R.

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Tunable discotic building blocks for liquid crystalline displays von Gemming, Sibylle, Schreiber, Michael, Thiel, Werner, Heine, Thomas, Seifert, Gotthard, Avelino de Abreu, Heitor, Anderson Duarte, Helio

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Quantum-mechanical study of the interaction of α-cyclodextrin with methyl mercury chloride von Dos Santos, Hélio F., Duarte, Hélio A., Sinisterra, Rubén D., De Melo Mattos, Silvânia V., De Oliveira, Luiz Fernando C., De Almeida, Wagner B.

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Potentiometric, spectrophotometric and density functional study of the interaction of N-hydroxyacetamide with oxovanadium(IV): the influence of ligand to the V(IV)/V(V) oxi-reducti... von da Silva Santos, José Mauro, Carvalho, Sandra, Paniago, Eucler B., Duarte, Hélio A.

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Embedded cluster model for chemisorption using density functional calculations: Oxygen adsorption on the Al(100) surface von Duarte, Hélio A., Salahub, Dennis R.

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